Karthikeyan Muthukumarasamy, Nimje Deepika, Pahujani Rakhi, Tyagi Kushal, Bapat Sanket, Vyas Renu, Pillai Padmakumar Krishna
Digital Information Resource Centre (DIRC) & Centre of Excellence in Scientific Computing (CoESC) CSIR-National Chemical Laboratory Pune - 411008 India.
Comb Chem High Throughput Screen. 2015;18(7):673-84. doi: 10.2174/1386207318666150703112950.
Natural products obtained from marine sources are considered to be a rich and diverse source of potential drugs. In the present work we demonstrate the use of chemoinformatics approach for the design of new molecules inspired by molecules from marine organisms. Accordingly we have assimilated information from two major scientific domains namely chemoinformatics and biodiversity informatics to develop an interactive marine database named MIMMO (Medicinally Important Molecules from Marine Organisms). The database can be queried for species, molecules, scaffolds, drugs, diseases and associated cumulative biological activity spectrum along with links to the literature resources. Molecular informatics analysis of the molecules obtained from MIMMO was performed to study their chemical space. The distinct skeletal features of the biologically active compounds isolated from marine species were identified. Scaffold molecules and species networks were created to identify common scaffolds from marine source and drug space. An analysis of the entire molecular data revealed a unique list of around 2000 molecules from which ten most frequently occurring distinct scaffolds were obtained.
从海洋来源获得的天然产物被认为是潜在药物的丰富多样来源。在本研究中，我们展示了化学信息学方法在受海洋生物分子启发设计新分子方面的应用。因此，我们整合了来自化学信息学和生物多样性信息学这两个主要科学领域的信息，开发了一个名为MIMMO（来自海洋生物的医学重要分子）的交互式海洋数据库。该数据库可查询物种、分子、骨架、药物、疾病以及相关的累积生物活性谱，并提供文献资源链接。对从MIMMO获得的分子进行了分子信息学分析，以研究它们的化学空间。确定了从海洋物种中分离出的生物活性化合物的独特骨架特征。创建了骨架分子和物种网络，以识别海洋来源和药物空间中的常见骨架。对整个分子数据的分析揭示了一份约2000个分子的独特列表，从中获得了十个最常出现的不同骨架。
